# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 04:07:34 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 7-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1H-indol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cccc1c2cc(F)c3NC(=O)C(C)(C)c3c2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 LWS  LWS  7-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1H-indol-2-one  ligand  34  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LWS
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 LWS  C1    C  CH3   0  -0.629  -2.5917  -1.7413  -1.5888
 LWS  C2    C  CR5   0  -0.332  -2.4852  -1.1380  -0.1868
 LWS  C3    C  CR56  0   0.140  -1.1832  -0.4145   0.0260
 LWS  C4    C  CR16  0  -0.416   0.1148  -0.8721  -0.0015
 LWS  C5    C  CR6   0   0.074   1.1719   0.0207   0.2272
 LWS  C6    C  CR16  0  -0.485   0.8805   1.3643   0.4796
 LWS  C7    C  CR6   0   0.544  -0.4283   1.8076   0.4886
 LWS  C8    C  CR56  0   0.202  -1.4624   0.9261   0.2657
 LWS  N9    N  NR15  0  -0.733  -2.8303   1.1432   0.2290
 LWS  C10   C  CR5   0   0.580  -3.5113  -0.0081  -0.0320
 LWS  O11   O  O     0  -0.447  -4.7149  -0.1130  -0.1225
 LWS  F12   F  F     0  -0.311  -0.6988   3.1000   0.7308
 LWS  C13   C  CR5   0   0.316   2.5436  -0.4861   0.2443
 LWS  C14   C  CR15  0  -0.403   3.0135  -1.6451   0.8284
 LWS  C15   C  CR15  0  -0.352   4.4046  -1.7075   0.5954
 LWS  C16   C  CR15  0  -0.074   4.7365  -0.5897  -0.1289
 LWS  N17   N  NR5   0  -0.459   3.6110   0.1464  -0.3386
 LWS  C18   C  CH3   0  -0.539   3.5799   1.3580  -1.1291
 LWS  C19   C  CH3   0  -0.629  -2.7329  -2.2021   0.8847
 LWS  H1    H  HCH3  0   0.246  -1.8418  -2.5223  -1.7177
 LWS  H1A   H  HCH3  0   0.245  -3.5742  -2.1898  -1.7373
 LWS  H1B   H  HCH3  0   0.244  -2.4348  -0.9905  -2.3638
 LWS  H4    H  HCR6  0   0.252   0.3251  -1.9128  -0.2143
 LWS  H6    H  HCR6  0   0.278   1.6665   2.0749   0.7000
 LWS  HN9   H  HNR5  0   0.415  -3.2784   2.0351   0.3764
 LWS  H14   H  HCR5  0   0.245   2.4140  -2.3505   1.3834
 LWS  H15   H  HCR5  0   0.242   5.0866  -2.4770   0.9210
 LWS  H16   H  HCR5  0   0.271   5.6872  -0.2661  -0.5214
 LWS  H18   H  HCH3  0   0.252   3.6348   2.2515  -0.5079
 LWS  H18A  H  HCH3  0   0.268   4.4302   1.3586  -1.8061
 LWS  H18B  H  HCH3  0   0.262   2.6701   1.3994  -1.7237
 LWS  H19   H  HCH3  0   0.246  -1.9806  -2.9878   0.8117
 LWS  H19A  H  HCH3  0   0.244  -2.6859  -1.7812   1.8894
 LWS  H19B  H  HCH3  0   0.245  -3.7138  -2.6579   0.7489

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 LWS  C1   C2    single    1.530  0.020  1.530
 LWS  C2   C3    single    1.505  0.020  1.505
 LWS  C2   C10   single    1.534  0.020  1.534
 LWS  C2   C19   single    1.530  0.020  1.530
 LWS  C3   C4    aromatic  1.377  0.020  1.377
 LWS  C3   C8    aromatic  1.390  0.020  1.390
 LWS  C4   C5    aromatic  1.402  0.020  1.402
 LWS  C5   C6    aromatic  1.398  0.020  1.398
 LWS  C5   C13   single    1.462  0.020  1.462
 LWS  C6   C7    aromatic  1.382  0.020  1.382
 LWS  C7   C8    aromatic  1.377  0.020  1.377
 LWS  C7   F12   single    1.342  0.020  1.342
 LWS  C8   N9    single    1.385  0.020  1.385
 LWS  N9   C10   single    1.363  0.020  1.363
 LWS  C10  O11   double    1.212  0.020  1.212
 LWS  C13  C14   aromatic  1.380  0.020  1.380
 LWS  C13  N17   aromatic  1.371  0.020  1.371
 LWS  C14  C15   aromatic  1.412  0.020  1.412
 LWS  C15  C16   aromatic  1.373  0.020  1.373
 LWS  C16  N17   aromatic  1.361  0.020  1.361
 LWS  N17  C18   single    1.447  0.020  1.447
 LWS  C1   H1    single    0.970  0.020  1.090
 LWS  C1   H1A   single    0.970  0.020  1.090
 LWS  C1   H1B   single    0.970  0.020  1.090
 LWS  C4   H4    single    0.930  0.020  1.080
 LWS  C6   H6    single    0.930  0.020  1.080
 LWS  N9   HN9   single    0.860  0.020  1.020
 LWS  C14  H14   single    0.930  0.020  1.080
 LWS  C15  H15   single    0.930  0.020  1.080
 LWS  C16  H16   single    0.930  0.020  1.080
 LWS  C18  H18   single    0.970  0.020  1.090
 LWS  C18  H18A  single    0.970  0.020  1.090
 LWS  C18  H18B  single    0.970  0.020  1.090
 LWS  C19  H19   single    0.970  0.020  1.090
 LWS  C19  H19A  single    0.970  0.020  1.090
 LWS  C19  H19B  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 LWS  H1B   C1   H1A   108.43  3.000
 LWS  H1B   C1   H1    108.08  3.000
 LWS  H1A   C1   H1    108.00  3.000
 LWS  H1B   C1   C2    111.70  3.000
 LWS  H1A   C1   C2    110.47  3.000
 LWS  H1    C1   C2    110.05  3.000
 LWS  C19   C2   C10   109.47  3.000
 LWS  C19   C2   C3    112.05  3.000
 LWS  C10   C2   C3    102.14  3.000
 LWS  C19   C2   C1    110.86  3.000
 LWS  C10   C2   C1    109.66  3.000
 LWS  C3    C2   C1    112.30  3.000
 LWS  C8    C3   C4    120.89  3.000
 LWS  C8    C3   C2    108.32  3.000
 LWS  C4    C3   C2    130.79  3.000
 LWS  H4    C4   C5    119.83  3.000
 LWS  H4    C4   C3    120.43  3.000
 LWS  C5    C4   C3    119.73  3.000
 LWS  C13   C5   C6    121.77  3.000
 LWS  C13   C5   C4    119.23  3.000
 LWS  C6    C5   C4    118.96  3.000
 LWS  H6    C6   C7    118.42  3.000
 LWS  H6    C6   C5    121.10  3.000
 LWS  C7    C6   C5    120.46  3.000
 LWS  F12   C7   C8    119.62  3.000
 LWS  F12   C7   C6    120.05  3.000
 LWS  C8    C7   C6    120.33  3.000
 LWS  N9    C8   C7    130.20  3.000
 LWS  N9    C8   C3    110.17  3.000
 LWS  C7    C8   C3    119.63  3.000
 LWS  HN9   N9   C10   123.56  3.000
 LWS  HN9   N9   C8    124.97  3.000
 LWS  C10   N9   C8    111.47  3.000
 LWS  O11   C10  N9    125.72  3.000
 LWS  O11   C10  C2    126.38  3.000
 LWS  N9    C10  C2    107.90  3.000
 LWS  N17   C13  C14   107.59  3.000
 LWS  N17   C13  C5    124.44  3.000
 LWS  C14   C13  C5    127.97  3.000
 LWS  H14   C14  C15   127.10  3.000
 LWS  H14   C14  C13   125.26  3.000
 LWS  C15   C14  C13   107.62  3.000
 LWS  H15   C15  C16   125.97  3.000
 LWS  H15   C15  C14   127.21  3.000
 LWS  C16   C15  C14   106.82  3.000
 LWS  H16   C16  N17   120.71  3.000
 LWS  H16   C16  C15   130.52  3.000
 LWS  N17   C16  C15   108.77  3.000
 LWS  C18   N17  C16   123.69  3.000
 LWS  C18   N17  C13   127.00  3.000
 LWS  C16   N17  C13   109.20  3.000
 LWS  H18B  C18  H18A  108.29  3.000
 LWS  H18B  C18  H18   108.82  3.000
 LWS  H18A  C18  H18   108.37  3.000
 LWS  H18B  C18  N17   110.39  3.000
 LWS  H18A  C18  N17   108.90  3.000
 LWS  H18   C18  N17   111.97  3.000
 LWS  H19B  C19  H19A  108.36  3.000
 LWS  H19B  C19  H19   108.13  3.000
 LWS  H19A  C19  H19   108.06  3.000
 LWS  H19B  C19  C2    110.44  3.000
 LWS  H19A  C19  C2    111.70  3.000
 LWS  H19   C19  C2    110.04  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 LWS  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 LWS  CONST_02  C13  C5   C4   C3    180.00   0.0  0
 LWS  CONST_03  C6   C7   C8   C3      0.00   0.0  0
 LWS  CONST_04  C7   C8   C3   C4      0.00   0.0  0
 LWS  CONST_05  C7   C6   C5   C4      0.00   0.0  0
 LWS  CONST_08  C8   C3   C4   C5      0.00   0.0  0
 LWS  CONST_09  C8   C7   C6   C5      0.00   0.0  0
 LWS  CONST_10  C15  C14  C13  C5    180.00   0.0  0
 LWS  CONST_11  C16  N17  C13  C5    180.00   0.0  0
 LWS  CONST_14  C13  C5   C6   C7    180.00   0.0  0
 LWS  CONST_15  C16  C15  C14  C13     0.00   0.0  0
 LWS  CONST_16  C15  C16  N17  C13     0.00   0.0  0
 LWS  CONST_17  C16  N17  C13  C14     0.00   0.0  0
 LWS  CONST_18  N17  C16  C15  C14     0.00   0.0  0
 LWS  CONST_19  N17  C13  C14  C15     0.00   0.0  0
 LWS  CONST_20  C8   N9   C10  C2      0.00   0.0  0
 LWS  CONST_21  F12  C7   C8   C3    180.00   0.0  0
 LWS  CONST_22  F12  C7   C6   C5    180.00   0.0  0
 LWS  CONST_23  C18  N17  C13  C5      0.00   0.0  0
 LWS  CONST_24  F12  C7   C8   N9      0.00   0.0  0
 LWS  CONST_25  C18  N17  C13  C14   180.00   0.0  0
 LWS  CONST_26  C18  N17  C16  C15   180.00   0.0  0
 LWS  CONST_27  O11  C10  N9   C8    180.00   0.0  0
 LWS  CONST_28  H4   C4   C3   C2      0.00   0.0  0
 LWS  CONST_29  H6   C6   C5   C4    180.00   0.0  0
 LWS  CONST_30  H14  C14  C13  C5      0.00   0.0  0
 LWS  CONST_31  H15  C15  C14  C13   180.00   0.0  0
 LWS  CONST_32  H16  C16  N17  C13   180.00   0.0  0
 LWS  CONST_33  HN9  N9   C10  C2    180.00   0.0  0
 LWS  Var_01    C4   C3   C2   C1    -61.74  30.0  1
 LWS  Var_02    N9   C10  C2   C1   -119.40  30.0  1
 LWS  Var_03    H1   C1   C2   C3     65.24  30.0  3
 LWS  Var_04    H19  C19  C2   C3    -64.87  30.0  3
 LWS  Var_05    H18  C18  N17  C13    86.13  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 LWS  plan-1  C5   0.020
 LWS  plan-1  C13  0.020
 LWS  plan-1  C14  0.020
 LWS  plan-1  C15  0.020
 LWS  plan-1  C16  0.020
 LWS  plan-1  N17  0.020
 LWS  plan-1  C18  0.020
 LWS  plan-1  H14  0.020
 LWS  plan-1  H15  0.020
 LWS  plan-1  H16  0.020
 LWS  plan-2  C2   0.020
 LWS  plan-2  C3   0.020
 LWS  plan-2  C4   0.020
 LWS  plan-2  C5   0.020
 LWS  plan-2  C6   0.020
 LWS  plan-2  C7   0.020
 LWS  plan-2  C8   0.020
 LWS  plan-2  N9   0.020
 LWS  plan-2  C10  0.020
 LWS  plan-2  O11  0.020
 LWS  plan-2  F12  0.020
 LWS  plan-2  C13  0.020
 LWS  plan-2  H4   0.020
 LWS  plan-2  H6   0.020
 LWS  plan-2  HN9  0.020

